2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-one

• ChemBase ID: 236099
• Molecular Formular: C7H4F3NO
• Molecular Mass: 175.1079696
• Monoisotopic Mass: 175.02449841
• SMILES: C(=O)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C7H4F3NO/c8-7(9,10)6(12)5-3-1-2-4-11-5/h1-4H
• InChIKey: WBDGOEPVBPCRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trifluoro-1-(pyridin-2-yl)ethanone
• Synonyms: 2,2,2-trifluoro-1-(pyridin-2-yl)ethan-1-one; 2,2,2-trifluoro-1-(pyridin-2-yl)ethanone

Database IDs

• CAS Number: 33284-17-2
• MDL Number: MFCD07380748
• PubChem SID: 164292009
• PubChem CID: 20186054

CALCULATED PROPERTIES

• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8313631
• LogD (pH = 7.4): 1.8313994
• Log P: 1.8313999
• Molar Refractivity: 34.9421 cm^3
• Polarizability: 12.711056 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.439

Product Information

• Purity: 95%; 98%